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OAKWOOD-ZINC04298634

 MMsINC code: MMs02552291
Type: Neutral
Formula: C10H19N3O
SMILES:   O=C(N1CCN(CC1)C)C1NCCC1
InChI:   InChI=1/C10H19N3O/c1-12-5-7-13(8-6-12)10(14)9-3-2-4-11-9/h9,11H,2-8H2,1H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=60.2078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.282 g/mol  logS: -0.02317  SlogP: -0.4876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100397  Sterimol/B1: 2.59759  Sterimol/B2: 3.10974  Sterimol/B3: 3.83477
  Sterimol/B4: 4.9792  Sterimol/L: 13.1365 
 
 Surface and Volume Properties
  Accessible surface: 411.013  Positive charged surface: 361.576  Negative charged surface: 49.4372  Volume: 205.5
  Hydrophobic surface: 349.84  Hydrophilic surface: 61.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02552292
OAKWOOD-ZINC04298634